[Q-e-developers] Mixing and optimization collaborators ?

[Laurence Marks]

For some years I have been working on better optimizers and mixers,
mainly for Wien2k but I also made a small contribution to QE in the
curvature trapping for your BFGS optimizer for the atom positions. I
have a new algorithm (actually one proposed by Bendt and Zunger in
1983) which is mature enough in Wien2k that it is now the recommended
optimizer -- it simultaneously "mixes" the density and atomic
positions. I am attaching the reprint (which might get filtered out);
it is a bit complicated although the fortran code is not as grim as
one might think. Alas JCTC mangled horribly the nomenclature section
at the end.

I am interested in exploring how this algorithm would work in other
codes. Unfortunately I do not have the time (or money) to invest in
learning all the internal details of other codes. Perhaps someone
would be interested in collaborating to try and implement it in QE?

-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi
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